@OliP I am sorry for the misunderstanding. I want to calculate the maximum memory required for CCSD(t) gradient calculation for several molecules. So, I can plot the numbers of basis functions, types of jobs (gradient), and memory required for that particular job.
To do this, I have used a composite input file that contains all the input geometries and the methods.
I have previously seen that if I use separate jobs for each molecule, at the end of the output, there is a section for ‘memory required’ in words and ‘memory supplied’.
However, in the output, I do not find the memory requirement. I am sharing the input and output both for your kind perusal.
input
memory 2 GB
molecule dim{
0 1
O -1.62893 -0.04138 0.37137
H -0.69803 -0.09168 0.09337
H -2.06663 -0.73498 -0.13663
O 1.21457 0.03172 -0.27623
H 1.44927 0.91672 -0.58573
H 1.72977 -0.08038 0.53387
}
set {
basis cc-pVDZ
scf_type df
freeze_core false
reference rhf
}
dim_grad=gradient('scf')
# Leave a blank line to separate calculations
memory 2 GB
molecule tri{
0 1
O -1.13187 -1.11979 -0.35833
H -1.76867 -1.58319 0.19837
H -1.23847 -0.17309 -0.13963
O 1.56013 -0.35109 -0.32593
H 0.77843 -0.93769 -0.31313
H 2.23183 -0.81009 0.19197
O -0.44827 1.56921 0.01767
H -0.42977 2.22941 0.72047
H 0.44663 1.17631 0.00857
}
set {
basis cc-pVDZ
scf_type df
freeze_core false
reference rhf
}
tri_grad=gradient('scf')
And the output,
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.8 release
Git: Rev {} zzzzzzz
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide,
M. F. Herbst, and D. L. Poole
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Saturday, 07 October 2023 05:05PM
Process ID: 16151
Host: prasanta
PSIDATADIR: /home/pro/psi4conda/share/psi4
Memory: 500.0 MiB
Threads: 1
==> Input File <==
--------------------------------------------------------------------------
memory 2 GB
molecule dim{
0 1
O -1.62893 -0.04138 0.37137
H -0.69803 -0.09168 0.09337
H -2.06663 -0.73498 -0.13663
O 1.21457 0.03172 -0.27623
H 1.44927 0.91672 -0.58573
H 1.72977 -0.08038 0.53387
}
set {
basis cc-pVDZ
scf_type df
freeze_core false
reference rhf
}
dim_grad=gradient('scf')
# Leave a blank line to separate calculations
memory 2 GB
molecule tri{
0 1
O -1.13187 -1.11979 -0.35833
H -1.76867 -1.58319 0.19837
H -1.23847 -0.17309 -0.13963
O 1.56013 -0.35109 -0.32593
H 0.77843 -0.93769 -0.31313
H 2.23183 -0.81009 0.19197
O -0.44827 1.56921 0.01767
H -0.42977 2.22941 0.72047
H 0.44663 1.17631 0.00857
}
set {
basis cc-pVDZ
scf_type df
freeze_core false
reference rhf
}
tri_grad=gradient('scf')
--------------------------------------------------------------------------
Memory set to 1.863 GiB by Python driver.
Scratch directory: /tmp/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on prasanta
*** at Sat Oct 7 17:05:23 2023
=> Loading Basis Set <=
Name: CC-PVDZ
Role: ORBITAL
Keyword: BASIS
atoms 1, 4 entry O line 198 file /home/pro/psi4conda/share/psi4/basis/cc-pvdz.gbs
atoms 2-3, 5-6 entry H line 22 file /home/pro/psi4conda/share/psi4/basis/cc-pvdz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RHF Reference
1 Threads, 1907 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
O -1.456530344746 -0.037361382831 0.331785126209 15.994914619570
H -0.525630344746 -0.087661382831 0.053785126209 1.007825032230
H -1.894230344746 -0.730961382831 -0.176214873791 1.007825032230
O 1.386969655254 0.035738617169 -0.315814873791 15.994914619570
H 1.621669655254 0.920738617169 -0.625314873791 1.007825032230
H 1.902169655254 -0.076361382831 0.494285126209 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 7.15328 B = 0.21288 C = 0.21285 [cm^-1]
Rotational constants: A = 214449.91373 B = 6381.92100 C = 6380.95139 [MHz]
Nuclear repulsion = 36.443622170576475
Charge = 0
Multiplicity = 1
Electrons = 20
Nalpha = 10
Nbeta = 10
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: CC-PVDZ
Blend: CC-PVDZ
Number of shells: 24
Number of basis functions: 48
Number of Cartesian functions: 50
Spherical Harmonics?: true
Max angular momentum: 2
=> Loading Basis Set <=
Name: (CC-PVDZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 4 entry O line 221 file /home/pro/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs
atoms 2-3, 5-6 entry H line 51 file /home/pro/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 0.005 GiB; user supplied 1.397 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Memory [MiB]: 1430
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 0.0000
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVDZ AUX)
Blend: CC-PVDZ-JKFIT
Number of shells: 84
Number of basis functions: 232
Number of Cartesian functions: 262
Spherical Harmonics?: true
Max angular momentum: 3
Minimum eigenvalue in the overlap matrix is 3.1109809712E-02.
Reciprocal condition number of the overlap matrix is 7.9099764053E-03.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 48 48
-------------------------
Total 48 48
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter SAD: -151.05321956958690 -1.51053e+02 0.00000e+00
@DF-RHF iter 1: -151.92772038936988 -8.74501e-01 1.17779e-02 DIIS/ADIIS
@DF-RHF iter 2: -152.02650516968882 -9.87848e-02 6.63195e-03 DIIS/ADIIS
@DF-RHF iter 3: -152.06054752433960 -3.40424e-02 6.99228e-04 DIIS/ADIIS
@DF-RHF iter 4: -152.06141207803066 -8.64554e-04 1.47656e-04 DIIS/ADIIS
@DF-RHF iter 5: -152.06145305799183 -4.09800e-05 3.75082e-05 DIIS
@DF-RHF iter 6: -152.06145576822325 -2.71023e-06 1.58852e-05 DIIS
@DF-RHF iter 7: -152.06145611201904 -3.43796e-07 2.56596e-06 DIIS
@DF-RHF iter 8: -152.06145612873294 -1.67139e-08 3.74423e-07 DIIS
@DF-RHF iter 9: -152.06145612915290 -4.19959e-10 8.74243e-08 DIIS
@DF-RHF iter 10: -152.06145612917686 -2.39595e-11 1.81284e-08 DIIS
@DF-RHF iter 11: -152.06145612917769 -8.24230e-13 2.77915e-09 DIIS
Energy and wave function converged.
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1A -20.585296 2A -20.516766 3A -1.365191
4A -1.298889 5A -0.724697 6A -0.669831
7A -0.599098 8A -0.540793 9A -0.514249
10A -0.461054
Virtual:
11A 0.162531 12A 0.230240 13A 0.239155
14A 0.378542 15A 0.753229 16A 0.803512
17A 0.839484 18A 0.860649 19A 1.128024
20A 1.201979 21A 1.205180 22A 1.239024
23A 1.266099 24A 1.318012 25A 1.449797
26A 1.452921 27A 1.494130 28A 1.518236
29A 1.691469 30A 1.705313 31A 1.809133
32A 1.918213 33A 1.966445 34A 2.044047
35A 2.403875 36A 2.434726 37A 2.483291
38A 2.698875 39A 3.247152 40A 3.289774
41A 3.314798 42A 3.362639 43A 3.477957
44A 3.534175 45A 3.833936 46A 3.896157
47A 4.117106 48A 4.182894
Final Occupation by Irrep:
A
DOCC [ 10 ]
NA [ 10 ]
NB [ 10 ]
@DF-RHF Final Energy: -152.06145612917769
=> Energetics <=
Nuclear Repulsion Energy = 36.4436221705764751
One-Electron Energy = -282.4584302909397593
Two-Electron Energy = 93.9533519911855990
Total Energy = -152.0614561291776852
Computation Completed
Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
Properties computed using the SCF density matrix
Multipole Moments:
------------------------------------------------------------------------------------
Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.)
------------------------------------------------------------------------------------
L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye]
Dipole X : 0.0479831 1.0346120 1.0825951
Dipole Y : 0.0258796 0.0241362 0.0500158
Dipole Z : 0.0109410 -0.2375338 -0.2265928
Magnitude : 1.1071847
------------------------------------------------------------------------------------
*** tstop() called on prasanta at Sat Oct 7 17:05:24 2023
Module time:
user time = 0.37 seconds = 0.01 minutes
system time = 0.03 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 0.37 seconds = 0.01 minutes
system time = 0.03 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
*** tstart() called on prasanta
*** at Sat Oct 7 17:05:24 2023
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
O -1.456530344746 -0.037361382831 0.331785126209 15.994914619570
H -0.525630344746 -0.087661382831 0.053785126209 1.007825032230
H -1.894230344746 -0.730961382831 -0.176214873791 1.007825032230
O 1.386969655254 0.035738617169 -0.315814873791 15.994914619570
H 1.621669655254 0.920738617169 -0.625314873791 1.007825032230
H 1.902169655254 -0.076361382831 0.494285126209 1.007825032230
Nuclear repulsion = 36.443622170576475
==> Basis Set <==
Basis Set: CC-PVDZ
Blend: CC-PVDZ
Number of shells: 24
Number of basis functions: 48
Number of Cartesian functions: 50
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory [MiB]: 1430
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVDZ AUX)
Blend: CC-PVDZ-JKFIT
Number of shells: 84
Number of basis functions: 232
Number of Cartesian functions: 262
Spherical Harmonics?: true
Max angular momentum: 3
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 -0.011374392739 0.015975354956 0.017073077248
2 0.022629109117 -0.001372933635 -0.006887405553
3 -0.009750516440 -0.014756177925 -0.010697481390
4 -0.017996551574 -0.016516144906 -0.010296081712
5 0.005330229010 0.018629329574 -0.006184865209
6 0.011162122625 -0.001959428064 0.016992756616
*** tstop() called on prasanta at Sat Oct 7 17:05:24 2023
Module time:
user time = 0.10 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 0.47 seconds = 0.01 minutes
system time = 0.04 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Memory set to 1.863 GiB by Python driver.
Scratch directory: /tmp/
gradient() will perform analytic gradient computation.
=> Libint2 <=
Primary basis highest AM E, G, H: 5, 4, 3
Auxiliary basis highest AM E, G, H: 6, 5, 4
Onebody basis highest AM E, G, H: 6, 5, 4
Solid Harmonics ordering: gaussian
*** tstart() called on prasanta
*** at Sat Oct 7 17:05:24 2023
=> Loading Basis Set <=
Name: CC-PVDZ
Role: ORBITAL
Keyword: BASIS
atoms 1, 4, 7 entry O line 198 file /home/pro/psi4conda/share/psi4/basis/cc-pvdz.gbs
atoms 2-3, 5-6, 8-9 entry H line 22 file /home/pro/psi4conda/share/psi4/basis/cc-pvdz.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RHF Reference
1 Threads, 1907 MiB Core
---------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
O -1.126319148733 -1.147064185397 -0.173434560600 15.994914619570
H -1.763119148733 -1.610464185397 0.383265439400 1.007825032230
H -1.232919148733 -0.200364185397 0.045265439400 1.007825032230
O 1.565680851267 -0.378364185397 -0.141034560600 15.994914619570
H 0.783980851267 -0.964964185397 -0.128234560600 1.007825032230
H 2.237380851267 -0.837364185397 0.376865439400 1.007825032230
O -0.442719148733 1.541935814603 0.202565439400 15.994914619570
H -0.424219148733 2.202135814603 0.905365439400 1.007825032230
H 0.452180851267 1.149035814603 0.193465439400 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.22646 B = 0.22644 C = 0.11480 [cm^-1]
Rotational constants: A = 6788.95659 B = 6788.43205 C = 3441.75666 [MHz]
Nuclear repulsion = 84.028806607054648
Charge = 0
Multiplicity = 1
Electrons = 30
Nalpha = 15
Nbeta = 15
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: CC-PVDZ
Blend: CC-PVDZ
Number of shells: 36
Number of basis functions: 72
Number of Cartesian functions: 75
Spherical Harmonics?: true
Max angular momentum: 2
=> Loading Basis Set <=
Name: (CC-PVDZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1, 4, 7 entry O line 221 file /home/pro/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs
atoms 2-3, 5-6, 8-9 entry H line 51 file /home/pro/psi4conda/share/psi4/basis/cc-pvdz-jkfit.gbs
==> Integral Setup <==
DFHelper Memory: AOs need 0.015 GiB; user supplied 1.397 GiB.
Using in-core AOs.
==> MemDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Memory [MiB]: 1430
Algorithm: Core
Schwarz Cutoff: 1E-12
Mask sparsity (%): 0.0000
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVDZ AUX)
Blend: CC-PVDZ-JKFIT
Number of shells: 126
Number of basis functions: 348
Number of Cartesian functions: 393
Spherical Harmonics?: true
Max angular momentum: 3
Minimum eigenvalue in the overlap matrix is 3.0839439624E-02.
Reciprocal condition number of the overlap matrix is 7.1190998198E-03.
Using symmetric orthogonalization.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 72 72
-------------------------
Total 72 72
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RHF iter SAD: -226.68682454248358 -2.26687e+02 0.00000e+00
@DF-RHF iter 1: -227.91850092251528 -1.23168e+00 9.25443e-03 DIIS/ADIIS
@DF-RHF iter 2: -228.05571176924931 -1.37211e-01 5.16002e-03 DIIS/ADIIS
@DF-RHF iter 3: -228.10234099601982 -4.66292e-02 5.48260e-04 DIIS/ADIIS
@DF-RHF iter 4: -228.10355731490483 -1.21632e-03 1.09984e-04 DIIS/ADIIS
@DF-RHF iter 5: -228.10361336899118 -5.60541e-05 2.71622e-05 DIIS
@DF-RHF iter 6: -228.10361830326514 -4.93427e-06 4.87376e-06 DIIS
@DF-RHF iter 7: -228.10361847231829 -1.69053e-07 8.73097e-07 DIIS
@DF-RHF iter 8: -228.10361847685013 -4.53184e-09 2.17213e-07 DIIS
@DF-RHF iter 9: -228.10361847715293 -3.02805e-10 4.67342e-08 DIIS
@DF-RHF iter 10: -228.10361847716572 -1.27898e-11 1.70695e-08 DIIS
@DF-RHF iter 11: -228.10361847716564 8.52651e-14 3.40567e-09 DIIS
Energy and wave function converged.
==> Post-Iterations <==
Orbital Energies [Eh]
---------------------
Doubly Occupied:
1A -20.550009 2A -20.549999 3A -20.549991
4A -1.343363 5A -1.325058 6A -1.325049
7A -0.723346 8A -0.686879 9A -0.686850
10A -0.576772 11A -0.576760 12A -0.549009
13A -0.499540 14A -0.486850 15A -0.486848
Virtual:
16A 0.174106 17A 0.216698 18A 0.216702
19A 0.351129 20A 0.358696 21A 0.358716
22A 0.765368 23A 0.769302 24A 0.769334
25A 0.857605 26A 0.857615 27A 0.867973
28A 1.109141 29A 1.130673 30A 1.202332
31A 1.202344 32A 1.229528 33A 1.303464
34A 1.303475 35A 1.357361 36A 1.357416
37A 1.446765 38A 1.494837 39A 1.494871
40A 1.541802 41A 1.541828 42A 1.562848
43A 1.741721 44A 1.747113 45A 1.747129
46A 1.857103 47A 1.857111 48A 1.961696
49A 2.007128 50A 2.007162 51A 2.109448
52A 2.448920 53A 2.449000 54A 2.456494
55A 2.598347 56A 2.605505 57A 2.605586
58A 3.270377 59A 3.270389 60A 3.270815
61A 3.325163 62A 3.325204 63A 3.369620
64A 3.505830 65A 3.505864 66A 3.558793
67A 3.863983 68A 3.897217 69A 3.897319
70A 4.115087 71A 4.204347 72A 4.204382
Final Occupation by Irrep:
A
DOCC [ 15 ]
NA [ 15 ]
NB [ 15 ]
@DF-RHF Final Energy: -228.10361847716564
=> Energetics <=
Nuclear Repulsion Energy = 84.0288066070546478
One-Electron Energy = -482.4322043851209969
Two-Electron Energy = 170.2997793009006955
Total Energy = -228.1036184771656394
Computation Completed
Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0]
Properties computed using the SCF density matrix
Multipole Moments:
------------------------------------------------------------------------------------
Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.)
------------------------------------------------------------------------------------
L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye]
Dipole X : -0.0084205 0.0499370 0.0415165
Dipole Y : 0.0414957 -0.2455237 -0.2040280
Dipole Z : -0.2813696 1.6644012 1.3830316
Magnitude : 1.3986163
------------------------------------------------------------------------------------
*** tstop() called on prasanta at Sat Oct 7 17:05:25 2023
Module time:
user time = 0.52 seconds = 0.01 minutes
system time = 0.05 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
Total time:
user time = 1.01 seconds = 0.02 minutes
system time = 0.10 seconds = 0.00 minutes
total time = 2 seconds = 0.03 minutes
*** tstart() called on prasanta
*** at Sat Oct 7 17:05:25 2023
------------------------------------------------------------
SCF GRAD
Rob Parrish, Justin Turney,
Andy Simmonett, and Alex Sokolov
------------------------------------------------------------
==> Geometry <==
Molecular point group: c1
Full point group: C1
Geometry (in Angstrom), charge = 0, multiplicity = 1:
Center X Y Z Mass
------------ ----------------- ----------------- ----------------- -----------------
O -1.126319148733 -1.147064185397 -0.173434560600 15.994914619570
H -1.763119148733 -1.610464185397 0.383265439400 1.007825032230
H -1.232919148733 -0.200364185397 0.045265439400 1.007825032230
O 1.565680851267 -0.378364185397 -0.141034560600 15.994914619570
H 0.783980851267 -0.964964185397 -0.128234560600 1.007825032230
H 2.237380851267 -0.837364185397 0.376865439400 1.007825032230
O -0.442719148733 1.541935814603 0.202565439400 15.994914619570
H -0.424219148733 2.202135814603 0.905365439400 1.007825032230
H 0.452180851267 1.149035814603 0.193465439400 1.007825032230
Nuclear repulsion = 84.028806607054648
==> Basis Set <==
Basis Set: CC-PVDZ
Blend: CC-PVDZ
Number of shells: 36
Number of basis functions: 72
Number of Cartesian functions: 75
Spherical Harmonics?: true
Max angular momentum: 2
==> DFJKGrad: Density-Fitted SCF Gradients <==
Gradient: 1
J tasked: Yes
K tasked: Yes
wK tasked: No
OpenMP threads: 1
Integrals threads: 1
Memory [MiB]: 1430
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (CC-PVDZ AUX)
Blend: CC-PVDZ-JKFIT
Number of shells: 126
Number of basis functions: 348
Number of Cartesian functions: 393
Spherical Harmonics?: true
Max angular momentum: 3
-Total Gradient:
Atom X Y Z
------ ----------------- ----------------- -----------------
1 0.017527879043 -0.010000472956 -0.018956527539
2 -0.013581651877 -0.009722940871 0.011843175238
3 -0.002238908790 0.021274330733 0.007291697758
4 0.001432806266 0.024093207674 -0.013398569845
5 -0.017807221533 -0.013584023257 0.002602864934
6 0.014169810307 -0.009828950542 0.010962573143
7 -0.020387065921 -0.006831042499 -0.017319525747
8 0.000507631789 0.014006262277 0.014909244937
9 0.020376720717 -0.009406370559 0.002065067121
*** tstop() called on prasanta at Sat Oct 7 17:05:25 2023
Module time:
user time = 0.30 seconds = 0.01 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
Total time:
user time = 1.31 seconds = 0.02 minutes
system time = 0.11 seconds = 0.00 minutes
total time = 2 seconds = 0.03 minutes
Psi4 stopped on: Saturday, 07 October 2023 05:05PM
Psi4 wall time for execution: 0:00:01.49
*** Psi4 exiting successfully. Buy a developer a beer!
Thanks a lot, for helping.
Prasanta